#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/58/4075897.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4075897
loop_
_publ_author_name
'Janas, Zofia'
'Jerzykiewicz, Lucjan B.'
'Sobota, Piotr'
'Szczegot, Krzysztof'
_publ_section_title
;
 Homo- and Heterometallic Aluminum and Titanium Complexes of Tridentate
 (OSO) Ligand:  Synthesis, Structure, and Catalytic Activity
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3987
_journal_paper_doi               10.1021/om050271o
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C58 H86 Al2 O4 S2 '
_chemical_formula_sum            'C58 H86 Al2 O4 S2'
_chemical_formula_weight         965.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.15(3)
_cell_angle_beta                 105.97(3)
_cell_angle_gamma                111.14(3)
_cell_formula_units_Z            1
_cell_length_a                   11.294(5)
_cell_length_b                   12.976(5)
_cell_length_c                   13.286(5)
_cell_measurement_reflns_used    15482
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1699.1(13)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2001)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2003)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21840
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.700
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' 43.8 -10.4 24.7 20.1 3.70'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2961
_reflns_number_total             11536
_reflns_threshold_expression     i>2.00u(i)
_cod_data_source_file            om050271osi20050411_033007.cif
_cod_data_source_block           C58H86Al2O4S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C58 H86 Al2 O4 S2 '
_cod_database_code               4075897
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S1 S Uani 0.33584(10) 0.54890(8) 0.00767(8) 1.000 0.0125(3)
Al1 Al Uani 0.13325(13) 0.59581(10) 0.03513(10) 1.000 0.0160(4)
O11 O Uani 0.2240(3) 0.6073(2) 0.1699(2) 1.000 0.0202(9)
O21 O Uani 0.0411(3) 0.4491(2) -0.0491(2) 1.000 0.0169(8)
C1 C Uani 0.1574(6) 0.7211(4) -0.0268(4) 1.000 0.0387(18)
C11 C Uani 0.2219(4) 0.4247(3) -0.0941(3) 1.000 0.0138(11)
C12 C Uani 0.0833(4) 0.3897(3) -0.1129(3) 1.000 0.0159(12)
C13 C Uani -0.0081(4) 0.2963(4) -0.1964(4) 1.000 0.0190(12)
C14 C Uani 0.0410(4) 0.2398(4) -0.2592(3) 1.000 0.0184(12)
C15 C Uani 0.1785(4) 0.2718(3) -0.2416(3) 1.000 0.0149(12)
C16 C Uani 0.2681(4) 0.3668(3) -0.1575(3) 1.000 0.0164(12)
C21 C Uani 0.3472(4) 0.5016(3) 0.1305(3) 1.000 0.0174(12)
C22 C Uani 0.2943(4) 0.5444(3) 0.1989(3) 1.000 0.0153(11)
C23 C Uani 0.3137(4) 0.5173(4) 0.3004(3) 1.000 0.0193(12)
C24 C Uani 0.3795(4) 0.4481(4) 0.3273(3) 1.000 0.0214(12)
C25 C Uani 0.4298(4) 0.4010(3) 0.2572(3) 1.000 0.0181(12)
C26 C Uani 0.4152(4) 0.4318(3) 0.1587(3) 1.000 0.0145(11)
C151 C Uani 0.2325(4) 0.2089(4) -0.3085(3) 1.000 0.0172(12)
C152 C Uani 0.3323(4) 0.1675(4) -0.2358(4) 1.000 0.0213(12)
C153 C Uani 0.2913(5) 0.0764(4) -0.1724(4) 1.000 0.0300(17)
C154 C Uani 0.3137(5) 0.2929(4) -0.3638(4) 1.000 0.0246(12)
C155 C Uani 0.1187(5) 0.1118(4) -0.3995(3) 1.000 0.0225(12)
C156 C Uani 0.2123(5) 0.0993(5) -0.1015(4) 1.000 0.0343(17)
C157 C Uani 0.2093(6) -0.0454(4) -0.2455(5) 1.000 0.0427(19)
C158 C Uani 0.4238(6) 0.0774(6) -0.0976(5) 1.000 0.048(2)
C251 C Uani 0.4994(4) 0.3215(3) 0.2911(4) 1.000 0.0217(12)
C252 C Uani 0.4081(5) 0.2234(4) 0.3303(4) 1.000 0.0242(12)
C253 C Uani 0.2732(5) 0.1283(4) 0.2537(4) 1.000 0.0264(12)
C254 C Uani 0.6283(5) 0.3918(4) 0.3896(4) 1.000 0.0301(16)
C255 C Uani 0.5433(5) 0.2777(4) 0.2024(4) 1.000 0.0267(14)
C256 C Uani 0.1815(5) 0.1707(4) 0.1770(4) 1.000 0.0273(12)
C257 C Uani 0.2935(6) 0.0343(4) 0.1891(4) 1.000 0.0391(17)
C258 C Uani 0.1975(5) 0.0723(5) 0.3273(4) 1.000 0.0392(17)
H1521 H Uiso 0.37560 0.14050 -0.28450 1.000 0.0258
H1522 H Uiso 0.40440 0.23770 -0.18120 1.000 0.0258
H1541 H Uiso 0.34950 0.25440 -0.40960 1.000 0.0315
H1542 H Uiso 0.25280 0.32280 -0.41210 1.000 0.0315
H1543 H Uiso 0.39010 0.35910 -0.30910 1.000 0.0315
H1551 H Uiso 0.15870 0.07230 -0.44110 1.000 0.0272
H1552 H Uiso 0.06200 0.14130 -0.44880 1.000 0.0272
H1553 H Uiso 0.06090 0.05470 -0.36810 1.000 0.0272
H1561 H Uiso 0.18780 0.03620 -0.06220 1.000 0.0527
H1562 H Uiso 0.27040 0.17260 -0.04630 1.000 0.0527
H11 H Uiso 0.20940 0.79310 0.03060 1.000 0.0514
H1563 H Uiso 0.12840 0.10350 -0.14580 1.000 0.0527
H12 H Uiso 0.06780 0.71940 -0.06810 1.000 0.0514
H1571 H Uiso 0.18440 -0.10300 -0.20260 1.000 0.0534
H13 H Uiso 0.20900 0.71950 -0.07730 1.000 0.0514
H1572 H Uiso 0.26520 -0.06600 -0.28650 1.000 0.0534
H1573 H Uiso 0.12510 -0.05000 -0.30070 1.000 0.0534
H1581 H Uiso 0.40260 0.01740 -0.05480 1.000 0.0652
H1582 H Uiso 0.47670 0.05910 -0.14180 1.000 0.0652
H1583 H Uiso 0.47950 0.15280 -0.04770 1.000 0.0652
H2521 H Uiso 0.46630 0.18520 0.36440 1.000 0.0306
H2522 H Uiso 0.38570 0.26190 0.38840 1.000 0.0306
H2541 H Uiso 0.67540 0.34220 0.41430 1.000 0.0344
H2542 H Uiso 0.68940 0.45710 0.36990 1.000 0.0344
H2543 H Uiso 0.60230 0.42090 0.44990 1.000 0.0344
H2551 H Uiso 0.58830 0.22600 0.22880 1.000 0.0382
H2552 H Uiso 0.60950 0.34240 0.18580 1.000 0.0382
H2553 H Uiso 0.46360 0.23360 0.13680 1.000 0.0382
H2561 H Uiso 0.09570 0.10610 0.12870 1.000 0.0317
H2562 H Uiso 0.15660 0.22510 0.21850 1.000 0.0317
H2563 H Uiso 0.22890 0.21290 0.12970 1.000 0.0317
H2571 H Uiso 0.20630 -0.02540 0.13990 1.000 0.0482
H2572 H Uiso 0.34310 -0.00140 0.23910 1.000 0.0482
H2573 H Uiso 0.35150 0.06830 0.14420 1.000 0.0482
H2581 H Uiso 0.10710 0.00990 0.28340 1.000 0.0500
H2582 H Uiso 0.25070 0.04100 0.37770 1.000 0.0500
H2583 H Uiso 0.18000 0.13100 0.37180 1.000 0.0500
H131 H Uiso -0.10800 0.26960 -0.20990 1.000 0.0239
H141 H Uiso -0.02650 0.17400 -0.32030 1.000 0.0223
H161 H Uiso 0.36960 0.39500 -0.14180 1.000 0.0225
H231 H Uiso 0.27860 0.54890 0.35220 1.000 0.0243
H241 H Uiso 0.39390 0.43190 0.40200 1.000 0.0255
H261 H Uiso 0.45340 0.40320 0.10750 1.000 0.0186
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Al1 S1 C11 91.79(17) . . yes
Al1 S1 C21 86.11(16) . . yes
C11 S1 C21 104.06(18) . . yes
S1 Al1 O11 80.21(13) . . yes
S1 Al1 O21 78.59(13) . . yes
S1 Al1 C1 99.1(2) . . yes
S1 Al1 O21 151.62(11) . 2_565 yes
O11 Al1 O21 115.08(14) . . yes
O11 Al1 C1 122.5(2) . . yes
O11 Al1 O21 97.26(15) . 2_565 yes
O21 Al1 C1 121.07(19) . . yes
O21 Al1 O21 77.02(15) . 2_565 yes
O21 Al1 C1 105.8(2) 2_565 . yes
Al1 O11 C22 123.0(2) . . yes
Al1 O21 C12 128.9(3) . . yes
Al1 O21 Al1 102.99(17) . 2_565 yes
Al1 O21 C12 128.0(2) 2_565 . yes
S1 C11 C12 118.3(3) . . yes
S1 C11 C16 121.0(4) . . yes
C12 C11 C16 120.6(4) . . no
O21 C12 C11 119.1(3) . . yes
O21 C12 C13 121.7(4) . . yes
C11 C12 C13 119.2(4) . . no
C12 C13 C14 119.1(5) . . no
C13 C14 C15 123.0(4) . . no
C14 C15 C16 116.6(4) . . no
C14 C15 C151 123.2(4) . . no
C16 C15 C151 120.2(4) . . no
C11 C16 C15 121.5(4) . . no
S1 C21 C22 116.5(3) . . yes
S1 C21 C26 121.2(3) . . yes
C22 C21 C26 122.2(4) . . no
O11 C22 C21 122.1(3) . . yes
O11 C22 C23 120.4(4) . . yes
C21 C22 C23 117.5(4) . . no
C22 C23 C24 120.1(4) . . no
C23 C24 C25 123.0(4) . . no
C24 C25 C26 116.6(4) . . no
C24 C25 C251 120.5(4) . . no
C26 C25 C251 122.9(4) . . no
C21 C26 C25 120.6(4) . . no
H12 C1 H13 108.89 . . no
H11 C1 H13 108.86 . . no
Al1 C1 H12 110.06 . . no
Al1 C1 H13 109.77 . . no
Al1 C1 H11 110.02 . . no
H11 C1 H12 109.21 . . no
C14 C13 H131 121.02 . . no
C12 C13 H131 119.90 . . no
C13 C14 H141 117.91 . . no
C15 C14 H141 119.06 . . no
C11 C16 H161 118.39 . . no
C15 C16 H161 120.10 . . no
C24 C23 H231 120.81 . . no
C22 C23 H231 119.08 . . no
C25 C24 H241 118.95 . . no
C23 C24 H241 118.04 . . no
C21 C26 H261 120.00 . . no
C25 C26 H261 119.45 . . no
C15 C151 C155 112.1(4) . . no
C15 C151 C152 111.3(3) . . no
C15 C151 C154 108.3(4) . . no
C154 C151 C155 106.0(3) . . no
C152 C151 C154 106.8(4) . . no
C152 C151 C155 112.0(4) . . no
C151 C152 C153 124.3(4) . . no
C152 C153 C158 106.5(5) . . no
C152 C153 C156 113.6(4) . . no
C152 C153 C157 113.0(4) . . no
C157 C153 C158 106.7(5) . . no
C156 C153 C158 107.8(4) . . no
C156 C153 C157 108.9(5) . . no
C25 C251 C255 112.0(4) . . no
C25 C251 C254 107.4(3) . . no
C254 C251 C255 107.6(4) . . no
C252 C251 C254 106.4(4) . . no
C252 C251 C255 112.6(4) . . no
C25 C251 C252 110.6(4) . . no
C151 C152 H1521 105.41 . . no
C151 C152 H1522 105.56 . . no
C153 C152 H1521 106.93 . . no
C153 C152 H1522 106.14 . . no
C251 C252 C253 122.8(4) . . no
H1521 C152 H1522 107.65 . . no
C252 C253 C257 112.7(5) . . no
C252 C253 C258 105.7(4) . . no
C252 C253 C256 114.4(4) . . no
C256 C253 C258 107.4(5) . . no
C257 C253 C258 106.4(4) . . no
C256 C253 C257 109.7(4) . . no
C151 C154 H1541 110.71 . . no
C151 C154 H1542 109.81 . . no
C151 C154 H1543 110.64 . . no
H1541 C154 H1542 108.00 . . no
H1541 C154 H1543 109.53 . . no
H1542 C154 H1543 108.06 . . no
C151 C155 H1551 109.46 . . no
C151 C155 H1552 110.60 . . no
C151 C155 H1553 109.61 . . no
H1551 C155 H1552 109.47 . . no
H1551 C155 H1553 108.22 . . no
H1552 C155 H1553 109.44 . . no
C153 C156 H1561 109.78 . . no
C153 C156 H1562 109.45 . . no
C153 C156 H1563 110.75 . . no
H1561 C156 H1562 108.09 . . no
H1561 C156 H1563 109.00 . . no
H1562 C156 H1563 109.72 . . no
C153 C157 H1571 111.49 . . no
C153 C157 H1572 110.12 . . no
C153 C157 H1573 110.74 . . no
H1571 C157 H1572 107.94 . . no
H1571 C157 H1573 109.31 . . no
H1572 C157 H1573 107.10 . . no
C153 C158 H1581 109.87 . . no
C153 C158 H1582 110.08 . . no
C153 C158 H1583 110.33 . . no
H1581 C158 H1582 107.73 . . no
H1581 C158 H1583 109.45 . . no
H1582 C158 H1583 109.34 . . no
C251 C252 H2521 105.95 . . no
C251 C252 H2522 105.73 . . no
C253 C252 H2521 106.89 . . no
C253 C252 H2522 106.49 . . no
H2521 C252 H2522 108.35 . . no
C251 C254 H2541 109.39 . . no
C251 C254 H2542 109.98 . . no
C251 C254 H2543 109.35 . . no
H2541 C254 H2542 109.89 . . no
H2541 C254 H2543 108.85 . . no
H2542 C254 H2543 109.36 . . no
C251 C255 H2551 108.70 . . no
C251 C255 H2552 110.05 . . no
C251 C255 H2553 110.24 . . no
H2551 C255 H2552 108.61 . . no
H2551 C255 H2553 108.78 . . no
H2552 C255 H2553 110.41 . . no
C253 C256 H2561 111.54 . . no
C253 C256 H2562 111.07 . . no
C253 C256 H2563 110.78 . . no
H2561 C256 H2562 108.08 . . no
H2561 C256 H2563 107.89 . . no
H2562 C256 H2563 107.32 . . no
C253 C257 H2571 111.67 . . no
C253 C257 H2572 110.48 . . no
C253 C257 H2573 109.76 . . no
H2571 C257 H2572 109.35 . . no
H2571 C257 H2573 108.40 . . no
H2572 C257 H2573 107.06 . . no
C253 C258 H2581 110.77 . . no
C253 C258 H2582 111.39 . . no
C253 C258 H2583 109.84 . . no
H2581 C258 H2582 109.39 . . no
H2581 C258 H2583 107.17 . . no
H2582 C258 H2583 108.15 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Al1 2.675(2) . yes
S1 C11 1.778(4) . yes
S1 C21 1.792(4) . yes
Al1 O11 1.761(3) . yes
Al1 O21 1.853(3) . yes
Al1 C1 1.867(5) . yes
Al1 O21 1.910(4) 2_565 yes
O11 C22 1.346(5) . yes
O21 C12 1.374(5) . yes
C11 C12 1.402(7) . no
C11 C16 1.391(6) . no
C12 C13 1.395(6) . no
C13 C14 1.399(7) . no
C14 C15 1.398(7) . no
C15 C16 1.405(5) . no
C15 C151 1.526(6) . no
C21 C22 1.386(6) . no
C21 C26 1.402(6) . no
C22 C23 1.409(5) . no
C23 C24 1.375(7) . no
C24 C25 1.408(6) . no
C25 C26 1.393(5) . no
C25 C251 1.541(6) . no
C1 H12 1.0007 . no
C1 H13 1.0055 . no
C1 H11 1.0022 . no
C13 H131 1.0092 . no
C14 H141 1.0053 . no
C16 H161 1.0203 . no
C23 H231 1.0029 . no
C24 H241 1.0179 . no
C26 H261 1.0047 . no
C151 C154 1.546(7) . no
C151 C155 1.534(6) . no
C151 C152 1.562(7) . no
C152 C153 1.534(7) . no
C153 C156 1.538(8) . no
C153 C157 1.555(7) . no
C153 C158 1.547(9) . no
C251 C255 1.529(7) . no
C251 C254 1.550(7) . no
C251 C252 1.564(7) . no
C252 C253 1.550(8) . no
C152 H1521 1.0147 . no
C152 H1522 1.0087 . no
C253 C257 1.537(8) . no
C253 C258 1.543(8) . no
C253 C256 1.538(8) . no
C154 H1541 0.9996 . no
C154 H1542 1.0190 . no
C154 H1543 0.9986 . no
C155 H1551 1.0080 . no
C155 H1552 0.9926 . no
C155 H1553 1.0082 . no
C156 H1561 1.0136 . no
C156 H1562 1.0043 . no
C156 H1563 0.9922 . no
C157 H1571 0.9952 . no
C157 H1572 1.0230 . no
C157 H1573 1.0058 . no
C158 H1581 1.0110 . no
C158 H1582 1.0118 . no
C158 H1583 0.9900 . no
C252 H2521 1.0011 . no
C252 H2522 1.0126 . no
C254 H2541 1.0005 . no
C254 H2542 0.9939 . no
C254 H2543 1.0076 . no
C255 H2551 1.0147 . no
C255 H2552 0.9951 . no
C255 H2553 0.9936 . no
C256 H2561 1.0051 . no
C256 H2562 1.0132 . no
C256 H2563 1.0143 . no
C257 H2571 0.9921 . no
C257 H2572 1.0090 . no
C257 H2573 1.0211 . no
C258 H2581 1.0065 . no
C258 H2582 0.9936 . no
C258 H2583 1.0223 . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 S1 C11 C12 -7.4(3) . . . no
Al1 S1 C11 C16 169.3(3) . . . no
C21 S1 C11 C12 79.0(3) . . . no
C21 S1 C11 C16 -104.3(3) . . . no
Al1 S1 C21 C22 -22.3(3) . . . no
Al1 S1 C21 C26 162.4(3) . . . no
C11 S1 C21 C22 -113.1(3) . . . no
C11 S1 C21 C26 71.5(4) . . . no
C11 S1 Al1 O11 130.09(16) . . . no
C21 S1 Al1 O11 26.11(16) . . . no
C11 S1 Al1 O21 11.81(15) . . . no
C21 S1 Al1 O21 -92.17(15) . . . no
C11 S1 Al1 C1 -108.3(2) . . . no
C21 S1 Al1 C1 147.8(2) . . . no
C11 S1 Al1 O21 42.9(2) . . 2_565 no
C21 S1 Al1 O21 -61.0(2) . . 2_565 no
S1 Al1 O11 C22 -32.2(3) . . . no
O21 Al1 O11 C22 40.2(4) . . . no
C1 Al1 O11 C22 -126.8(4) . . . no
O21 Al1 O11 C22 119.2(3) 2_565 . . no
S1 Al1 O21 C12 -19.2(3) . . . no
S1 Al1 O21 Al1 165.39(13) . . 2_565 no
O11 Al1 O21 C12 -92.6(3) . . . no
O11 Al1 O21 Al1 92.0(2) . . 2_565 no
C1 Al1 O21 C12 74.7(4) . . . no
C1 Al1 O21 Al1 -100.8(3) . . 2_565 no
O21 Al1 O21 C12 175.4(3) 2_565 . . no
O21 Al1 O21 Al1 0.00(13) 2_565 . 2_565 no
S1 Al1 O21 Al1 -31.3(3) . 2_565 2_565 no
S1 Al1 O21 C12 144.2(3) . 2_565 2_565 no
O11 Al1 O21 Al1 -114.15(14) . 2_565 2_565 no
O11 Al1 O21 C12 61.3(3) . 2_565 2_565 no
O21 Al1 O21 Al1 0.00(13) . 2_565 2_565 no
O21 Al1 O21 C12 175.5(3) . 2_565 2_565 no
C1 Al1 O21 Al1 119.0(2) . 2_565 2_565 no
C1 Al1 O21 C12 -65.5(3) . 2_565 2_565 no
Al1 O11 C22 C23 -151.6(3) . . . no
Al1 O11 C22 C21 26.8(5) . . . no
Al1 O21 C12 C11 -165.5(3) 2_565 . . no
Al1 O21 C12 C13 15.1(5) 2_565 . . no
Al1 O21 C12 C11 20.2(5) . . . no
Al1 O21 C12 C13 -159.2(3) . . . no
C16 C11 C12 O21 -179.7(3) . . . no
C16 C11 C12 C13 -0.3(6) . . . no
S1 C11 C12 C13 176.4(3) . . . no
S1 C11 C12 O21 -3.0(5) . . . no
S1 C11 C16 C15 -176.9(3) . . . no
C12 C11 C16 C15 -0.3(6) . . . no
O21 C12 C13 C14 179.5(4) . . . no
C11 C12 C13 C14 0.1(6) . . . no
C12 C13 C14 C15 0.7(7) . . . no
C13 C14 C15 C16 -1.2(6) . . . no
C13 C14 C15 C151 178.7(4) . . . no
C16 C15 C151 C152 56.6(5) . . . no
C16 C15 C151 C154 -60.5(5) . . . no
C16 C15 C151 C155 -177.1(4) . . . no
C14 C15 C16 C11 1.0(6) . . . no
C151 C15 C16 C11 -179.0(4) . . . no
C14 C15 C151 C152 -123.4(4) . . . no
C14 C15 C151 C154 119.5(4) . . . no
C14 C15 C151 C155 2.9(6) . . . no
C26 C21 C22 C23 1.4(6) . . . no
S1 C21 C26 C25 176.3(3) . . . no
C22 C21 C26 C25 1.2(6) . . . no
C26 C21 C22 O11 -177.1(4) . . . no
S1 C21 C22 O11 7.6(5) . . . no
S1 C21 C22 C23 -174.0(3) . . . no
O11 C22 C23 C24 176.6(4) . . . no
C21 C22 C23 C24 -1.9(7) . . . no
C22 C23 C24 C25 -0.2(7) . . . no
C23 C24 C25 C251 -178.4(4) . . . no
C23 C24 C25 C26 2.7(7) . . . no
C24 C25 C251 C252 52.1(5) . . . no
C24 C25 C251 C254 -63.5(5) . . . no
C24 C25 C251 C255 178.6(4) . . . no
C251 C25 C26 C21 178.0(4) . . . no
C24 C25 C26 C21 -3.2(6) . . . no
C26 C25 C251 C252 -129.1(4) . . . no
C26 C25 C251 C254 115.3(5) . . . no
C26 C25 C251 C255 -2.6(6) . . . no
C255 C251 C252 C253 -58.0(7) . . . no
C152 C151 C154 H1542 -179.70 . . . no
C152 C151 C154 H1543 -60.50 . . . no
C152 C151 C154 H1541 61.13 . . . no
C25 C251 C252 C253 68.1(6) . . . no
C254 C251 C252 C253 -175.6(5) . . . no
C15 C151 C152 H1521 -169.71 . . . no
C15 C151 C152 H1522 -55.93 . . . no
C154 C151 C152 H1521 -51.76 . . . no
C154 C151 C152 H1522 62.02 . . . no
C155 C151 C152 H1521 63.92 . . . no
C155 C151 C152 H1522 177.70 . . . no
C15 C151 C154 H1541 -178.99 . . . no
C15 C151 C154 H1542 -59.82 . . . no
C15 C151 C154 H1543 59.38 . . . no
C15 C151 C155 H1552 59.77 . . . no
C15 C151 C155 H1553 -60.99 . . . no
C152 C151 C155 H1551 -53.63 . . . no
C155 C151 C154 H1541 -58.51 . . . no
C155 C151 C154 H1542 60.66 . . . no
C155 C151 C154 H1543 179.86 . . . no
C15 C151 C155 H1551 -179.54 . . . no
C154 C151 C155 H1553 -178.94 . . . no
C152 C151 C155 H1553 64.92 . . . no
C154 C151 C155 H1551 62.51 . . . no
C152 C151 C155 H1552 -174.33 . . . no
C154 C151 C155 H1552 -58.19 . . . no
C251 C252 C253 C257 80.5(6) . . . no
C251 C252 C253 C258 -163.8(5) . . . no
C251 C252 C253 C256 -45.8(7) . . . no
H1521 C152 C153 C156 -174.87 . . . no
H1521 C152 C153 C157 -50.20 . . . no
H1521 C152 C153 C158 66.61 . . . no
H1522 C152 C153 C156 70.42 . . . no
H1522 C152 C153 C157 -164.91 . . . no
H1522 C152 C153 C158 -48.10 . . . no
C152 C153 C156 H1561 179.68 . . . no
C152 C153 C156 H1562 -61.83 . . . no
C152 C153 C156 H1563 59.27 . . . no
C157 C153 C156 H1561 52.86 . . . no
C157 C153 C156 H1562 171.34 . . . no
C157 C153 C156 H1563 -67.56 . . . no
C158 C153 C156 H1561 -62.57 . . . no
C158 C153 C156 H1562 55.91 . . . no
C158 C153 C156 H1563 177.01 . . . no
C152 C153 C157 H1571 179.63 . . . no
C152 C153 C157 H1572 59.84 . . . no
C152 C153 C157 H1573 -58.42 . . . no
C156 C153 C157 H1571 -53.19 . . . no
C156 C153 C157 H1572 -172.98 . . . no
C156 C153 C157 H1573 68.75 . . . no
C158 C153 C157 H1571 62.96 . . . no
C158 C153 C157 H1572 -56.83 . . . no
C158 C153 C157 H1573 -175.10 . . . no
C152 C153 C158 H1581 -178.77 . . . no
C152 C153 C158 H1582 -60.29 . . . no
C152 C153 C158 H1583 60.47 . . . no
C156 C153 C158 H1581 59.00 . . . no
C156 C153 C158 H1582 177.48 . . . no
C156 C153 C158 H1583 -61.76 . . . no
C157 C153 C158 H1581 -57.87 . . . no
C157 C153 C158 H1582 60.61 . . . no
C157 C153 C158 H1583 -178.63 . . . no
